4-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]benzoate
Formula:C16H13N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C16H13N2O4 |
| Smiles | [O-]C(c1ccc(/C=N\NC([C@H](c2ccccc2)O)=O)cc1)=O |
| InChI | InChI=1S/C16H14N2O4/c19-14(12-4-2-1-3-5-12)15(20)18-17-10-11-6-8-13(9-7-11)16(21)22/h1-10,14,19H,(H,18,20)(H,21,22)/p-1/t14-/m0/s1 |
| InChIK | KDBWMSXSMKMXKK-AWEZNQCLSA-M |
| TotalMolweight | 297.289 |
| Molweight | 297.289 |
| MonoisotopicMass | 297.087533 |
| CLogP | -0.4613 |
| CLogS | -3.151 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 231.12 |
| Relative PSA | 0.33069 |
| PolarSurfaceArea | 101.82 |
| Druglikeness | 5.1869 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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